USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 19:sc= 0.813 USER MOD Single : A 3 TYR OH : rot 165:sc= -6.13! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc=-0.00593 (180deg=-0.165) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -124:sc= 1.11 (180deg=-2.03) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -109:sc= -0.127 (180deg=-2.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= 0.0443 (180deg=0.0245) USER MOD Single : A 38 THR OG1 : rot -120:sc= -4.54! USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 45 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot -42:sc= 0.448 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 160:sc= -1.27 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.251 USER MOD Single : A 55 THR OG1 : rot 64:sc= 0.551 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 5.008 -10.229 -2.891 1.00 0.00 N ATOM 18 CA THR A 2 5.554 -8.887 -3.035 1.00 0.00 C ATOM 19 C THR A 2 4.451 -7.835 -2.981 1.00 0.00 C ATOM 20 O THR A 2 3.466 -7.918 -3.716 1.00 0.00 O ATOM 21 CB THR A 2 6.327 -8.765 -4.350 1.00 0.00 C ATOM 22 OG1 THR A 2 6.961 -7.502 -4.447 1.00 0.00 O ATOM 23 CG2 THR A 2 5.454 -8.936 -5.575 1.00 0.00 C ATOM 0 HA THR A 2 6.235 -8.712 -2.202 1.00 0.00 H new ATOM 0 HB THR A 2 7.059 -9.572 -4.329 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.021 -7.097 -3.557 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.064 -8.838 -6.473 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.991 -9.923 -5.557 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.678 -8.171 -5.578 1.00 0.00 H new ATOM 31 N TYR A 3 4.623 -6.849 -2.111 1.00 0.00 N ATOM 32 CA TYR A 3 3.645 -5.780 -1.959 1.00 0.00 C ATOM 33 C TYR A 3 4.161 -4.484 -2.577 1.00 0.00 C ATOM 34 O TYR A 3 5.320 -4.120 -2.394 1.00 0.00 O ATOM 35 CB TYR A 3 3.313 -5.572 -0.481 1.00 0.00 C ATOM 36 CG TYR A 3 2.050 -6.280 -0.051 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.811 -5.673 -0.191 1.00 0.00 C ATOM 38 CD2 TYR A 3 2.099 -7.566 0.472 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.349 -6.328 0.180 1.00 0.00 C ATOM 40 CE2 TYR A 3 0.946 -8.226 0.848 1.00 0.00 C ATOM 41 CZ TYR A 3 -0.274 -7.604 0.697 1.00 0.00 C ATOM 42 OH TYR A 3 -1.425 -8.263 1.062 1.00 0.00 O ATOM 0 H TYR A 3 5.434 -6.767 -1.498 1.00 0.00 H new ATOM 0 HA TYR A 3 2.735 -6.069 -2.484 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.146 -5.927 0.126 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.209 -4.505 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.751 -4.674 -0.596 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.054 -8.057 0.586 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.307 -5.843 0.066 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.000 -9.224 1.258 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.233 -9.217 1.177 1.00 0.00 H new ATOM 52 N LYS A 4 3.293 -3.797 -3.321 1.00 0.00 N ATOM 53 CA LYS A 4 3.677 -2.548 -3.972 1.00 0.00 C ATOM 54 C LYS A 4 2.959 -1.349 -3.356 1.00 0.00 C ATOM 55 O LYS A 4 1.770 -1.419 -3.041 1.00 0.00 O ATOM 56 CB LYS A 4 3.373 -2.615 -5.471 1.00 0.00 C ATOM 57 CG LYS A 4 3.932 -3.853 -6.153 1.00 0.00 C ATOM 58 CD LYS A 4 3.766 -3.781 -7.663 1.00 0.00 C ATOM 59 CE LYS A 4 2.451 -4.401 -8.112 1.00 0.00 C ATOM 60 NZ LYS A 4 2.665 -5.627 -8.934 1.00 0.00 N ATOM 0 H LYS A 4 2.328 -4.083 -3.486 1.00 0.00 H new ATOM 0 HA LYS A 4 4.749 -2.417 -3.823 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.293 -2.588 -5.615 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.782 -1.728 -5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.988 -3.959 -5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.425 -4.740 -5.772 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.807 -2.740 -7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.596 -4.297 -8.146 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.850 -4.651 -7.237 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.884 -3.671 -8.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.745 -6.018 -9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.216 -5.385 -9.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.183 -6.334 -8.374 1.00 0.00 H new ATOM 74 N LEU A 5 3.691 -0.250 -3.196 1.00 0.00 N ATOM 75 CA LEU A 5 3.130 0.973 -2.628 1.00 0.00 C ATOM 76 C LEU A 5 3.613 2.192 -3.401 1.00 0.00 C ATOM 77 O LEU A 5 4.794 2.301 -3.733 1.00 0.00 O ATOM 78 CB LEU A 5 3.512 1.108 -1.154 1.00 0.00 C ATOM 79 CG LEU A 5 3.077 2.416 -0.489 1.00 0.00 C ATOM 80 CD1 LEU A 5 1.561 2.499 -0.415 1.00 0.00 C ATOM 81 CD2 LEU A 5 3.688 2.536 0.899 1.00 0.00 C ATOM 0 H LEU A 5 4.676 -0.181 -3.452 1.00 0.00 H new ATOM 0 HA LEU A 5 2.044 0.914 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.074 0.275 -0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.594 1.015 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 5 3.436 3.247 -1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.271 3.436 0.061 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.145 2.459 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.179 1.662 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.368 3.472 1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.359 1.699 1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.775 2.523 0.820 1.00 0.00 H new ATOM 93 N ILE A 6 2.696 3.106 -3.685 1.00 0.00 N ATOM 94 CA ILE A 6 3.031 4.317 -4.416 1.00 0.00 C ATOM 95 C ILE A 6 2.408 5.545 -3.762 1.00 0.00 C ATOM 96 O ILE A 6 1.189 5.623 -3.603 1.00 0.00 O ATOM 97 CB ILE A 6 2.568 4.237 -5.883 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.071 3.920 -5.952 1.00 0.00 C ATOM 99 CG2 ILE A 6 3.374 3.191 -6.639 1.00 0.00 C ATOM 100 CD1 ILE A 6 0.259 4.986 -6.654 1.00 0.00 C ATOM 0 H ILE A 6 1.714 3.031 -3.420 1.00 0.00 H new ATOM 0 HA ILE A 6 4.117 4.409 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 6 2.737 5.205 -6.355 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.932 2.970 -6.469 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.688 3.791 -4.940 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.034 3.148 -7.674 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.430 3.458 -6.615 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.236 2.217 -6.170 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.791 4.695 -6.665 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.367 5.933 -6.125 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.615 5.099 -7.678 1.00 0.00 H new ATOM 112 N LEU A 7 3.250 6.497 -3.379 1.00 0.00 N ATOM 113 CA LEU A 7 2.777 7.720 -2.743 1.00 0.00 C ATOM 114 C LEU A 7 2.831 8.890 -3.715 1.00 0.00 C ATOM 115 O LEU A 7 3.847 9.116 -4.373 1.00 0.00 O ATOM 116 CB LEU A 7 3.604 8.038 -1.495 1.00 0.00 C ATOM 117 CG LEU A 7 3.388 7.094 -0.309 1.00 0.00 C ATOM 118 CD1 LEU A 7 4.539 6.107 -0.189 1.00 0.00 C ATOM 119 CD2 LEU A 7 3.225 7.888 0.983 1.00 0.00 C ATOM 0 H LEU A 7 4.262 6.446 -3.497 1.00 0.00 H new ATOM 0 HA LEU A 7 1.741 7.562 -2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.660 8.020 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.374 9.054 -1.176 1.00 0.00 H new ATOM 0 HG LEU A 7 2.473 6.529 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.365 5.446 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.607 5.515 -1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.471 6.652 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.072 7.201 1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.122 8.481 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.364 8.550 0.897 1.00 0.00 H new ATOM 131 N ASN A 8 1.733 9.631 -3.806 1.00 0.00 N ATOM 132 CA ASN A 8 1.660 10.779 -4.701 1.00 0.00 C ATOM 133 C ASN A 8 1.609 12.085 -3.914 1.00 0.00 C ATOM 134 O ASN A 8 0.558 12.473 -3.405 1.00 0.00 O ATOM 135 CB ASN A 8 0.434 10.663 -5.612 1.00 0.00 C ATOM 136 CG ASN A 8 0.809 10.594 -7.080 1.00 0.00 C ATOM 137 OD1 ASN A 8 1.369 11.539 -7.636 1.00 0.00 O ATOM 138 ND2 ASN A 8 0.501 9.468 -7.715 1.00 0.00 N ATOM 0 H ASN A 8 0.882 9.457 -3.271 1.00 0.00 H new ATOM 0 HA ASN A 8 2.560 10.787 -5.316 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.133 9.772 -5.342 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.220 11.519 -5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.729 9.361 -8.703 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.037 8.710 -7.214 1.00 0.00 H new ATOM 145 N LEU A 9 2.749 12.757 -3.821 1.00 0.00 N ATOM 146 CA LEU A 9 2.834 14.020 -3.099 1.00 0.00 C ATOM 147 C LEU A 9 2.637 15.198 -4.045 1.00 0.00 C ATOM 148 O LEU A 9 2.662 15.037 -5.266 1.00 0.00 O ATOM 149 CB LEU A 9 4.179 14.131 -2.385 1.00 0.00 C ATOM 150 CG LEU A 9 4.222 13.581 -0.962 1.00 0.00 C ATOM 151 CD1 LEU A 9 5.579 13.840 -0.324 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.111 14.191 -0.121 1.00 0.00 C ATOM 0 H LEU A 9 3.628 12.449 -4.237 1.00 0.00 H new ATOM 0 HA LEU A 9 2.038 14.044 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.929 13.609 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.469 15.181 -2.358 1.00 0.00 H new ATOM 0 HG LEU A 9 4.068 12.503 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.587 13.440 0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.357 13.353 -0.912 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.767 14.913 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.157 13.787 0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.234 15.273 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.145 13.950 -0.564 1.00 0.00 H new ATOM 164 N LYS A 10 2.446 16.380 -3.475 1.00 0.00 N ATOM 165 CA LYS A 10 2.254 17.582 -4.272 1.00 0.00 C ATOM 166 C LYS A 10 3.586 18.169 -4.733 1.00 0.00 C ATOM 167 O LYS A 10 3.650 18.913 -5.708 1.00 0.00 O ATOM 168 CB LYS A 10 1.476 18.625 -3.465 1.00 0.00 C ATOM 169 CG LYS A 10 0.009 18.728 -3.848 1.00 0.00 C ATOM 170 CD LYS A 10 -0.289 19.997 -4.622 1.00 0.00 C ATOM 171 CE LYS A 10 -1.762 20.358 -4.569 1.00 0.00 C ATOM 172 NZ LYS A 10 -2.166 20.855 -3.226 1.00 0.00 N ATOM 0 H LYS A 10 2.420 16.531 -2.467 1.00 0.00 H new ATOM 0 HA LYS A 10 1.684 17.307 -5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.549 18.379 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.946 19.599 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.270 17.863 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.604 18.701 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.301 20.818 -4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.017 19.869 -5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.975 21.121 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.359 19.483 -4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.084 21.338 -3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.246 20.053 -2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.450 21.522 -2.873 1.00 0.00 H new ATOM 186 N GLN A 11 4.655 17.818 -4.022 1.00 0.00 N ATOM 187 CA GLN A 11 5.984 18.309 -4.360 1.00 0.00 C ATOM 188 C GLN A 11 6.752 17.298 -5.208 1.00 0.00 C ATOM 189 O GLN A 11 7.498 17.669 -6.116 1.00 0.00 O ATOM 190 CB GLN A 11 6.772 18.621 -3.085 1.00 0.00 C ATOM 191 CG GLN A 11 5.993 19.450 -2.080 1.00 0.00 C ATOM 192 CD GLN A 11 6.116 20.935 -2.334 1.00 0.00 C ATOM 193 OE1 GLN A 11 5.780 21.426 -3.415 1.00 0.00 O ATOM 194 NE2 GLN A 11 6.585 21.675 -1.334 1.00 0.00 N ATOM 0 H GLN A 11 4.625 17.198 -3.212 1.00 0.00 H new ATOM 0 HA GLN A 11 5.863 19.221 -4.944 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.074 17.685 -2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.685 19.153 -3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.942 19.165 -2.116 1.00 0.00 H new ATOM 0 HG3 GLN A 11 6.350 19.226 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.853 21.233 -0.455 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.677 22.685 -1.446 1.00 0.00 H new ATOM 203 N ALA A 12 6.566 16.013 -4.903 1.00 0.00 N ATOM 204 CA ALA A 12 7.243 14.953 -5.639 1.00 0.00 C ATOM 205 C ALA A 12 6.400 13.682 -5.690 1.00 0.00 C ATOM 206 O ALA A 12 5.287 13.648 -5.175 1.00 0.00 O ATOM 207 CB ALA A 12 8.599 14.659 -5.008 1.00 0.00 C ATOM 0 H ALA A 12 5.955 15.686 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 12 7.390 15.298 -6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.096 13.865 -5.566 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.214 15.559 -5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.458 14.342 -3.975 1.00 0.00 H new ATOM 213 N LYS A 13 6.946 12.650 -6.323 1.00 0.00 N ATOM 214 CA LYS A 13 6.245 11.372 -6.444 1.00 0.00 C ATOM 215 C LYS A 13 7.157 10.216 -6.046 1.00 0.00 C ATOM 216 O LYS A 13 8.129 9.912 -6.735 1.00 0.00 O ATOM 217 CB LYS A 13 5.754 11.180 -7.882 1.00 0.00 C ATOM 218 CG LYS A 13 5.074 12.407 -8.460 1.00 0.00 C ATOM 219 CD LYS A 13 6.070 13.297 -9.182 1.00 0.00 C ATOM 220 CE LYS A 13 6.603 12.637 -10.444 1.00 0.00 C ATOM 221 NZ LYS A 13 8.079 12.442 -10.388 1.00 0.00 N ATOM 0 H LYS A 13 7.868 12.670 -6.759 1.00 0.00 H new ATOM 0 HA LYS A 13 5.388 11.383 -5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.601 10.913 -8.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.058 10.342 -7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.289 12.100 -9.151 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.592 12.970 -7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.593 14.243 -9.440 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.900 13.530 -8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.114 11.673 -10.583 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.350 13.250 -11.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.403 11.990 -11.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.547 13.364 -10.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.319 11.836 -9.578 1.00 0.00 H new ATOM 235 N GLU A 14 6.839 9.580 -4.928 1.00 0.00 N ATOM 236 CA GLU A 14 7.631 8.457 -4.433 1.00 0.00 C ATOM 237 C GLU A 14 6.886 7.139 -4.615 1.00 0.00 C ATOM 238 O GLU A 14 5.749 6.989 -4.168 1.00 0.00 O ATOM 239 CB GLU A 14 7.975 8.662 -2.957 1.00 0.00 C ATOM 240 CG GLU A 14 8.973 9.780 -2.713 1.00 0.00 C ATOM 241 CD GLU A 14 10.320 9.497 -3.336 1.00 0.00 C ATOM 242 OE1 GLU A 14 10.475 9.744 -4.552 1.00 0.00 O ATOM 243 OE2 GLU A 14 11.228 9.038 -2.616 1.00 0.00 O ATOM 0 H GLU A 14 6.038 9.821 -4.344 1.00 0.00 H new ATOM 0 HA GLU A 14 8.553 8.413 -5.013 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.059 8.877 -2.406 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.378 7.733 -2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.577 10.711 -3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.096 9.926 -1.640 1.00 0.00 H new ATOM 250 N GLU A 15 7.538 6.184 -5.271 1.00 0.00 N ATOM 251 CA GLU A 15 6.946 4.873 -5.509 1.00 0.00 C ATOM 252 C GLU A 15 8.001 3.775 -5.403 1.00 0.00 C ATOM 253 O GLU A 15 9.119 3.927 -5.895 1.00 0.00 O ATOM 254 CB GLU A 15 6.286 4.828 -6.889 1.00 0.00 C ATOM 255 CG GLU A 15 5.285 5.947 -7.121 1.00 0.00 C ATOM 256 CD GLU A 15 5.847 7.064 -7.980 1.00 0.00 C ATOM 257 OE1 GLU A 15 7.089 7.164 -8.090 1.00 0.00 O ATOM 258 OE2 GLU A 15 5.047 7.838 -8.547 1.00 0.00 O ATOM 0 H GLU A 15 8.479 6.295 -5.648 1.00 0.00 H new ATOM 0 HA GLU A 15 6.187 4.701 -4.746 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.060 4.880 -7.655 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.781 3.869 -7.010 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.394 5.539 -7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.973 6.355 -6.160 1.00 0.00 H new ATOM 265 N ALA A 16 7.643 2.667 -4.759 1.00 0.00 N ATOM 266 CA ALA A 16 8.569 1.554 -4.589 1.00 0.00 C ATOM 267 C ALA A 16 7.827 0.234 -4.400 1.00 0.00 C ATOM 268 O ALA A 16 6.597 0.198 -4.361 1.00 0.00 O ATOM 269 CB ALA A 16 9.493 1.810 -3.409 1.00 0.00 C ATOM 0 H ALA A 16 6.721 2.517 -4.348 1.00 0.00 H new ATOM 0 HA ALA A 16 9.165 1.476 -5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.178 0.970 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.063 2.722 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.901 1.921 -2.501 1.00 0.00 H new ATOM 275 N ILE A 17 8.586 -0.852 -4.282 1.00 0.00 N ATOM 276 CA ILE A 17 8.012 -2.180 -4.092 1.00 0.00 C ATOM 277 C ILE A 17 8.716 -2.924 -2.964 1.00 0.00 C ATOM 278 O ILE A 17 9.937 -2.858 -2.831 1.00 0.00 O ATOM 279 CB ILE A 17 8.102 -3.021 -5.380 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.575 -2.228 -6.578 1.00 0.00 C ATOM 281 CG2 ILE A 17 7.331 -4.323 -5.219 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.161 -1.721 -6.394 1.00 0.00 C ATOM 0 H ILE A 17 9.605 -0.837 -4.315 1.00 0.00 H new ATOM 0 HA ILE A 17 6.963 -2.038 -3.833 1.00 0.00 H new ATOM 0 HB ILE A 17 9.149 -3.261 -5.563 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.235 -1.380 -6.761 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.613 -2.859 -7.466 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.405 -4.905 -6.137 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.752 -4.895 -4.392 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.284 -4.103 -5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.854 -1.168 -7.282 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.489 -2.565 -6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.120 -1.064 -5.526 1.00 0.00 H new ATOM 294 N LYS A 18 7.941 -3.630 -2.147 1.00 0.00 N ATOM 295 CA LYS A 18 8.496 -4.383 -1.024 1.00 0.00 C ATOM 296 C LYS A 18 8.037 -5.838 -1.065 1.00 0.00 C ATOM 297 O LYS A 18 7.199 -6.214 -1.885 1.00 0.00 O ATOM 298 CB LYS A 18 8.087 -3.751 0.309 1.00 0.00 C ATOM 299 CG LYS A 18 7.977 -2.234 0.276 1.00 0.00 C ATOM 300 CD LYS A 18 9.275 -1.566 0.695 1.00 0.00 C ATOM 301 CE LYS A 18 10.128 -1.192 -0.506 1.00 0.00 C ATOM 302 NZ LYS A 18 11.248 -2.150 -0.713 1.00 0.00 N ATOM 0 H LYS A 18 6.927 -3.697 -2.240 1.00 0.00 H new ATOM 0 HA LYS A 18 9.582 -4.354 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.127 -4.166 0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.814 -4.034 1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.710 -1.911 -0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.173 -1.913 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.053 -0.671 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.836 -2.237 1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.504 -1.165 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.530 -0.188 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.150 -1.633 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.254 -2.849 0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.123 -2.639 -1.623 1.00 0.00 H new ATOM 316 N GLU A 19 8.597 -6.651 -0.175 1.00 0.00 N ATOM 317 CA GLU A 19 8.248 -8.067 -0.103 1.00 0.00 C ATOM 318 C GLU A 19 7.685 -8.420 1.269 1.00 0.00 C ATOM 319 O GLU A 19 8.323 -8.177 2.294 1.00 0.00 O ATOM 320 CB GLU A 19 9.474 -8.930 -0.405 1.00 0.00 C ATOM 321 CG GLU A 19 9.189 -10.074 -1.364 1.00 0.00 C ATOM 322 CD GLU A 19 9.098 -11.415 -0.662 1.00 0.00 C ATOM 323 OE1 GLU A 19 8.020 -11.722 -0.110 1.00 0.00 O ATOM 324 OE2 GLU A 19 10.102 -12.157 -0.663 1.00 0.00 O ATOM 0 H GLU A 19 9.295 -6.354 0.507 1.00 0.00 H new ATOM 0 HA GLU A 19 7.480 -8.266 -0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.257 -8.300 -0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.861 -9.337 0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.254 -9.879 -1.889 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.975 -10.115 -2.118 1.00 0.00 H new ATOM 331 N LEU A 20 6.487 -8.997 1.282 1.00 0.00 N ATOM 332 CA LEU A 20 5.838 -9.390 2.529 1.00 0.00 C ATOM 333 C LEU A 20 5.113 -10.722 2.362 1.00 0.00 C ATOM 334 O LEU A 20 5.244 -11.382 1.332 1.00 0.00 O ATOM 335 CB LEU A 20 4.858 -8.304 2.983 1.00 0.00 C ATOM 336 CG LEU A 20 5.497 -6.948 3.297 1.00 0.00 C ATOM 337 CD1 LEU A 20 4.719 -5.819 2.636 1.00 0.00 C ATOM 338 CD2 LEU A 20 5.575 -6.732 4.800 1.00 0.00 C ATOM 0 H LEU A 20 5.945 -9.203 0.443 1.00 0.00 H new ATOM 0 HA LEU A 20 6.606 -9.511 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.108 -8.164 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.334 -8.657 3.871 1.00 0.00 H new ATOM 0 HG LEU A 20 6.510 -6.946 2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.191 -4.865 2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.715 -5.964 1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.694 -5.818 3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.032 -5.764 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.571 -6.757 5.224 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.178 -7.520 5.250 1.00 0.00 H new ATOM 350 N VAL A 21 4.358 -11.121 3.383 1.00 0.00 N ATOM 351 CA VAL A 21 3.627 -12.382 3.340 1.00 0.00 C ATOM 352 C VAL A 21 2.122 -12.157 3.222 1.00 0.00 C ATOM 353 O VAL A 21 1.418 -12.938 2.582 1.00 0.00 O ATOM 354 CB VAL A 21 3.908 -13.234 4.590 1.00 0.00 C ATOM 355 CG1 VAL A 21 3.313 -14.626 4.434 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.407 -13.315 4.855 1.00 0.00 C ATOM 0 H VAL A 21 4.238 -10.591 4.246 1.00 0.00 H new ATOM 0 HA VAL A 21 3.977 -12.913 2.455 1.00 0.00 H new ATOM 0 HB VAL A 21 3.434 -12.755 5.447 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.522 -15.213 5.328 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.235 -14.547 4.296 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.755 -15.116 3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.587 -13.921 5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.904 -13.770 3.998 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.803 -12.312 5.014 1.00 0.00 H new ATOM 366 N ASP A 22 1.630 -11.088 3.842 1.00 0.00 N ATOM 367 CA ASP A 22 0.205 -10.773 3.802 1.00 0.00 C ATOM 368 C ASP A 22 -0.018 -9.265 3.753 1.00 0.00 C ATOM 369 O ASP A 22 0.937 -8.488 3.756 1.00 0.00 O ATOM 370 CB ASP A 22 -0.504 -11.368 5.018 1.00 0.00 C ATOM 371 CG ASP A 22 -1.836 -11.997 4.661 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.836 -13.153 4.188 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.876 -11.334 4.852 1.00 0.00 O ATOM 0 H ASP A 22 2.194 -10.427 4.376 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.214 -11.212 2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.138 -12.120 5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.662 -10.586 5.761 1.00 0.00 H new ATOM 378 N ALA A 23 -1.282 -8.856 3.711 1.00 0.00 N ATOM 379 CA ALA A 23 -1.620 -7.439 3.666 1.00 0.00 C ATOM 380 C ALA A 23 -1.623 -6.827 5.056 1.00 0.00 C ATOM 381 O ALA A 23 -1.092 -5.737 5.259 1.00 0.00 O ATOM 382 CB ALA A 23 -2.965 -7.227 2.993 1.00 0.00 C ATOM 0 H ALA A 23 -2.086 -9.484 3.707 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.853 -6.936 3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.197 -6.162 2.971 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.926 -7.611 1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.738 -7.755 3.551 1.00 0.00 H new ATOM 388 N ALA A 24 -2.212 -7.534 6.018 1.00 0.00 N ATOM 389 CA ALA A 24 -2.258 -7.046 7.392 1.00 0.00 C ATOM 390 C ALA A 24 -0.881 -6.563 7.819 1.00 0.00 C ATOM 391 O ALA A 24 -0.719 -5.446 8.319 1.00 0.00 O ATOM 392 CB ALA A 24 -2.757 -8.138 8.328 1.00 0.00 C ATOM 0 H ALA A 24 -2.660 -8.439 5.873 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.953 -6.208 7.445 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.785 -7.757 9.349 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.759 -8.445 8.027 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.085 -8.995 8.279 1.00 0.00 H new ATOM 398 N THR A 25 0.119 -7.404 7.584 1.00 0.00 N ATOM 399 CA THR A 25 1.490 -7.059 7.913 1.00 0.00 C ATOM 400 C THR A 25 1.991 -6.001 6.945 1.00 0.00 C ATOM 401 O THR A 25 2.664 -5.049 7.347 1.00 0.00 O ATOM 402 CB THR A 25 2.386 -8.305 7.865 1.00 0.00 C ATOM 403 OG1 THR A 25 2.312 -9.018 9.087 1.00 0.00 O ATOM 404 CG2 THR A 25 3.847 -7.999 7.602 1.00 0.00 C ATOM 0 H THR A 25 0.003 -8.328 7.167 1.00 0.00 H new ATOM 0 HA THR A 25 1.525 -6.660 8.927 1.00 0.00 H new ATOM 0 HB THR A 25 2.006 -8.895 7.031 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.887 -9.810 9.039 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.416 -8.929 7.583 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.946 -7.493 6.642 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.232 -7.355 8.393 1.00 0.00 H new ATOM 412 N ALA A 26 1.647 -6.153 5.668 1.00 0.00 N ATOM 413 CA ALA A 26 2.052 -5.189 4.663 1.00 0.00 C ATOM 414 C ALA A 26 1.655 -3.796 5.124 1.00 0.00 C ATOM 415 O ALA A 26 2.479 -2.892 5.212 1.00 0.00 O ATOM 416 CB ALA A 26 1.412 -5.512 3.319 1.00 0.00 C ATOM 0 H ALA A 26 1.092 -6.931 5.312 1.00 0.00 H new ATOM 0 HA ALA A 26 3.134 -5.234 4.535 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.729 -4.777 2.579 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.722 -6.507 2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.327 -5.484 3.417 1.00 0.00 H new ATOM 422 N GLU A 27 0.379 -3.657 5.453 1.00 0.00 N ATOM 423 CA GLU A 27 -0.169 -2.407 5.949 1.00 0.00 C ATOM 424 C GLU A 27 0.674 -1.881 7.103 1.00 0.00 C ATOM 425 O GLU A 27 0.854 -0.675 7.255 1.00 0.00 O ATOM 426 CB GLU A 27 -1.603 -2.628 6.421 1.00 0.00 C ATOM 427 CG GLU A 27 -2.268 -1.374 6.972 1.00 0.00 C ATOM 428 CD GLU A 27 -3.604 -1.082 6.314 1.00 0.00 C ATOM 429 OE1 GLU A 27 -4.401 -2.027 6.150 1.00 0.00 O ATOM 430 OE2 GLU A 27 -3.848 0.091 5.968 1.00 0.00 O ATOM 0 H GLU A 27 -0.305 -4.410 5.383 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.159 -1.673 5.143 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.196 -3.006 5.588 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.607 -3.399 7.192 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.414 -1.487 8.046 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.603 -0.522 6.829 1.00 0.00 H new ATOM 437 N LYS A 28 1.194 -2.798 7.912 1.00 0.00 N ATOM 438 CA LYS A 28 2.024 -2.416 9.045 1.00 0.00 C ATOM 439 C LYS A 28 3.320 -1.785 8.552 1.00 0.00 C ATOM 440 O LYS A 28 3.701 -0.695 8.982 1.00 0.00 O ATOM 441 CB LYS A 28 2.328 -3.638 9.921 1.00 0.00 C ATOM 442 CG LYS A 28 1.671 -3.583 11.288 1.00 0.00 C ATOM 443 CD LYS A 28 0.399 -4.412 11.330 1.00 0.00 C ATOM 444 CE LYS A 28 0.706 -5.896 11.468 1.00 0.00 C ATOM 445 NZ LYS A 28 -0.370 -6.745 10.881 1.00 0.00 N ATOM 0 H LYS A 28 1.056 -3.803 7.805 1.00 0.00 H new ATOM 0 HA LYS A 28 1.482 -1.686 9.646 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.996 -4.538 9.403 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.407 -3.724 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.368 -3.947 12.043 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.440 -2.548 11.540 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.220 -4.088 12.166 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.178 -4.242 10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.653 -6.118 10.975 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.830 -6.144 12.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.894 -7.219 11.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.022 -6.149 10.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.054 -7.460 10.256 1.00 0.00 H new ATOM 459 N TYR A 29 3.981 -2.481 7.636 1.00 0.00 N ATOM 460 CA TYR A 29 5.228 -2.003 7.058 1.00 0.00 C ATOM 461 C TYR A 29 4.972 -0.826 6.119 1.00 0.00 C ATOM 462 O TYR A 29 5.466 0.280 6.337 1.00 0.00 O ATOM 463 CB TYR A 29 5.912 -3.133 6.289 1.00 0.00 C ATOM 464 CG TYR A 29 7.225 -2.729 5.658 1.00 0.00 C ATOM 465 CD1 TYR A 29 7.251 -1.888 4.554 1.00 0.00 C ATOM 466 CD2 TYR A 29 8.434 -3.184 6.166 1.00 0.00 C ATOM 467 CE1 TYR A 29 8.444 -1.509 3.973 1.00 0.00 C ATOM 468 CE2 TYR A 29 9.634 -2.813 5.590 1.00 0.00 C ATOM 469 CZ TYR A 29 9.634 -1.974 4.494 1.00 0.00 C ATOM 470 OH TYR A 29 10.827 -1.600 3.918 1.00 0.00 O ATOM 0 H TYR A 29 3.671 -3.384 7.276 1.00 0.00 H new ATOM 0 HA TYR A 29 5.876 -1.669 7.868 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.086 -3.969 6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.239 -3.490 5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.321 -1.524 4.142 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.437 -3.838 7.025 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.446 -0.852 3.116 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.566 -3.177 5.995 1.00 0.00 H new ATOM 0 HH TYR A 29 11.570 -2.013 4.406 1.00 0.00 H new ATOM 480 N PHE A 30 4.208 -1.091 5.066 1.00 0.00 N ATOM 481 CA PHE A 30 3.880 -0.084 4.066 1.00 0.00 C ATOM 482 C PHE A 30 3.406 1.222 4.703 1.00 0.00 C ATOM 483 O PHE A 30 3.881 2.298 4.345 1.00 0.00 O ATOM 484 CB PHE A 30 2.812 -0.635 3.104 1.00 0.00 C ATOM 485 CG PHE A 30 3.339 -1.045 1.746 1.00 0.00 C ATOM 486 CD1 PHE A 30 4.615 -0.679 1.325 1.00 0.00 C ATOM 487 CD2 PHE A 30 2.555 -1.802 0.890 1.00 0.00 C ATOM 488 CE1 PHE A 30 5.088 -1.063 0.088 1.00 0.00 C ATOM 489 CE2 PHE A 30 3.025 -2.184 -0.349 1.00 0.00 C ATOM 490 CZ PHE A 30 4.296 -1.814 -0.752 1.00 0.00 C ATOM 0 H PHE A 30 3.800 -2.007 4.882 1.00 0.00 H new ATOM 0 HA PHE A 30 4.788 0.143 3.508 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.333 -1.497 3.569 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.040 0.122 2.966 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.242 -0.087 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.563 -2.097 1.197 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.081 -0.774 -0.223 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.401 -2.772 -1.005 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.666 -2.113 -1.722 1.00 0.00 H new ATOM 500 N LYS A 31 2.471 1.129 5.645 1.00 0.00 N ATOM 501 CA LYS A 31 1.959 2.321 6.312 1.00 0.00 C ATOM 502 C LYS A 31 3.074 3.046 7.058 1.00 0.00 C ATOM 503 O LYS A 31 3.146 4.275 7.046 1.00 0.00 O ATOM 504 CB LYS A 31 0.832 1.961 7.281 1.00 0.00 C ATOM 505 CG LYS A 31 0.132 3.170 7.882 1.00 0.00 C ATOM 506 CD LYS A 31 0.499 3.364 9.346 1.00 0.00 C ATOM 507 CE LYS A 31 1.204 4.692 9.573 1.00 0.00 C ATOM 508 NZ LYS A 31 2.126 4.641 10.740 1.00 0.00 N ATOM 0 H LYS A 31 2.057 0.252 5.960 1.00 0.00 H new ATOM 0 HA LYS A 31 1.561 2.986 5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.097 1.350 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.239 1.350 8.087 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.401 4.063 7.318 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.947 3.048 7.791 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.403 3.321 9.957 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.144 2.548 9.672 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.766 4.962 8.679 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.462 5.474 9.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.586 5.566 10.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.587 4.409 11.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.850 3.912 10.579 1.00 0.00 H new ATOM 522 N LEU A 32 3.944 2.277 7.702 1.00 0.00 N ATOM 523 CA LEU A 32 5.060 2.848 8.447 1.00 0.00 C ATOM 524 C LEU A 32 6.013 3.595 7.516 1.00 0.00 C ATOM 525 O LEU A 32 6.700 4.528 7.931 1.00 0.00 O ATOM 526 CB LEU A 32 5.812 1.748 9.201 1.00 0.00 C ATOM 527 CG LEU A 32 5.797 1.880 10.724 1.00 0.00 C ATOM 528 CD1 LEU A 32 4.830 0.880 11.336 1.00 0.00 C ATOM 529 CD2 LEU A 32 7.195 1.690 11.295 1.00 0.00 C ATOM 0 H LEU A 32 3.899 1.258 7.724 1.00 0.00 H new ATOM 0 HA LEU A 32 4.659 3.561 9.168 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.381 0.784 8.931 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.848 1.740 8.863 1.00 0.00 H new ATOM 0 HG LEU A 32 5.459 2.885 10.977 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.832 0.988 12.421 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.826 1.065 10.955 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.137 -0.132 11.072 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.161 1.788 12.380 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.564 0.699 11.031 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.862 2.447 10.883 1.00 0.00 H new ATOM 541 N TYR A 33 6.049 3.176 6.251 1.00 0.00 N ATOM 542 CA TYR A 33 6.916 3.801 5.264 1.00 0.00 C ATOM 543 C TYR A 33 6.323 5.118 4.774 1.00 0.00 C ATOM 544 O TYR A 33 6.958 6.169 4.861 1.00 0.00 O ATOM 545 CB TYR A 33 7.131 2.846 4.081 1.00 0.00 C ATOM 546 CG TYR A 33 7.739 3.501 2.861 1.00 0.00 C ATOM 547 CD1 TYR A 33 6.958 4.245 1.982 1.00 0.00 C ATOM 548 CD2 TYR A 33 9.097 3.376 2.587 1.00 0.00 C ATOM 549 CE1 TYR A 33 7.512 4.843 0.866 1.00 0.00 C ATOM 550 CE2 TYR A 33 9.656 3.972 1.471 1.00 0.00 C ATOM 551 CZ TYR A 33 8.862 4.701 0.617 1.00 0.00 C ATOM 552 OH TYR A 33 9.415 5.297 -0.494 1.00 0.00 O ATOM 0 H TYR A 33 5.486 2.406 5.890 1.00 0.00 H new ATOM 0 HA TYR A 33 7.876 4.015 5.734 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.777 2.028 4.401 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.173 2.406 3.804 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.901 4.357 2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.724 2.805 3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.893 5.418 0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.712 3.865 1.271 1.00 0.00 H new ATOM 0 HH TYR A 33 10.375 5.103 -0.526 1.00 0.00 H new ATOM 562 N ALA A 34 5.104 5.053 4.250 1.00 0.00 N ATOM 563 CA ALA A 34 4.426 6.236 3.735 1.00 0.00 C ATOM 564 C ALA A 34 4.328 7.336 4.788 1.00 0.00 C ATOM 565 O ALA A 34 4.347 8.523 4.463 1.00 0.00 O ATOM 566 CB ALA A 34 3.042 5.863 3.228 1.00 0.00 C ATOM 0 H ALA A 34 4.564 4.191 4.171 1.00 0.00 H new ATOM 0 HA ALA A 34 5.019 6.627 2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.543 6.753 2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.133 5.126 2.430 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.456 5.442 4.045 1.00 0.00 H new ATOM 572 N ASN A 35 4.217 6.937 6.052 1.00 0.00 N ATOM 573 CA ASN A 35 4.107 7.893 7.148 1.00 0.00 C ATOM 574 C ASN A 35 5.466 8.467 7.530 1.00 0.00 C ATOM 575 O ASN A 35 5.558 9.600 8.008 1.00 0.00 O ATOM 576 CB ASN A 35 3.463 7.227 8.367 1.00 0.00 C ATOM 577 CG ASN A 35 2.911 8.241 9.351 1.00 0.00 C ATOM 578 OD1 ASN A 35 3.664 8.960 10.005 1.00 0.00 O ATOM 579 ND2 ASN A 35 1.587 8.296 9.463 1.00 0.00 N ATOM 0 H ASN A 35 4.201 5.959 6.342 1.00 0.00 H new ATOM 0 HA ASN A 35 3.477 8.715 6.808 1.00 0.00 H new ATOM 0 HB2 ASN A 35 2.659 6.569 8.037 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.201 6.601 8.869 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.157 8.955 10.112 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.001 7.680 8.900 1.00 0.00 H new ATOM 586 N ALA A 36 6.521 7.685 7.328 1.00 0.00 N ATOM 587 CA ALA A 36 7.870 8.125 7.663 1.00 0.00 C ATOM 588 C ALA A 36 8.561 8.775 6.468 1.00 0.00 C ATOM 589 O ALA A 36 9.062 9.898 6.564 1.00 0.00 O ATOM 590 CB ALA A 36 8.694 6.954 8.174 1.00 0.00 C ATOM 0 H ALA A 36 6.468 6.745 6.935 1.00 0.00 H new ATOM 0 HA ALA A 36 7.789 8.875 8.449 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.699 7.296 8.420 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.223 6.539 9.065 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.751 6.186 7.403 1.00 0.00 H new ATOM 596 N LYS A 37 8.596 8.063 5.348 1.00 0.00 N ATOM 597 CA LYS A 37 9.238 8.565 4.138 1.00 0.00 C ATOM 598 C LYS A 37 8.639 9.899 3.695 1.00 0.00 C ATOM 599 O LYS A 37 9.324 10.922 3.691 1.00 0.00 O ATOM 600 CB LYS A 37 9.118 7.537 3.012 1.00 0.00 C ATOM 601 CG LYS A 37 10.452 6.950 2.577 1.00 0.00 C ATOM 602 CD LYS A 37 10.980 5.953 3.596 1.00 0.00 C ATOM 603 CE LYS A 37 12.199 5.213 3.069 1.00 0.00 C ATOM 604 NZ LYS A 37 12.340 3.864 3.685 1.00 0.00 N ATOM 0 H LYS A 37 8.186 7.134 5.252 1.00 0.00 H new ATOM 0 HA LYS A 37 10.291 8.731 4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.464 6.728 3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.640 8.007 2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.337 6.458 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.177 7.752 2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.240 6.475 4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.197 5.236 3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.122 5.111 1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.095 5.800 3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.302 3.505 3.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.168 3.930 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.649 3.214 3.259 1.00 0.00 H new ATOM 618 N THR A 38 7.366 9.885 3.312 1.00 0.00 N ATOM 619 CA THR A 38 6.695 11.097 2.855 1.00 0.00 C ATOM 620 C THR A 38 5.666 11.591 3.875 1.00 0.00 C ATOM 621 O THR A 38 5.975 12.431 4.720 1.00 0.00 O ATOM 622 CB THR A 38 6.025 10.854 1.500 1.00 0.00 C ATOM 623 OG1 THR A 38 5.563 9.520 1.402 1.00 0.00 O ATOM 624 CG2 THR A 38 6.944 11.108 0.324 1.00 0.00 C ATOM 0 H THR A 38 6.780 9.050 3.309 1.00 0.00 H new ATOM 0 HA THR A 38 7.452 11.874 2.745 1.00 0.00 H new ATOM 0 HB THR A 38 5.198 11.563 1.455 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.000 9.077 0.645 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.407 10.917 -0.605 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.281 12.145 0.342 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.807 10.445 0.387 1.00 0.00 H new ATOM 632 N VAL A 39 4.444 11.070 3.789 1.00 0.00 N ATOM 633 CA VAL A 39 3.380 11.471 4.703 1.00 0.00 C ATOM 634 C VAL A 39 2.110 10.658 4.457 1.00 0.00 C ATOM 635 O VAL A 39 1.960 10.030 3.407 1.00 0.00 O ATOM 636 CB VAL A 39 3.060 12.974 4.555 1.00 0.00 C ATOM 637 CG1 VAL A 39 2.549 13.282 3.156 1.00 0.00 C ATOM 638 CG2 VAL A 39 2.058 13.417 5.608 1.00 0.00 C ATOM 0 H VAL A 39 4.168 10.372 3.098 1.00 0.00 H new ATOM 0 HA VAL A 39 3.734 11.280 5.716 1.00 0.00 H new ATOM 0 HB VAL A 39 3.982 13.535 4.708 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.330 14.347 3.075 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.309 13.011 2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.641 12.709 2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.847 14.479 5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.135 12.848 5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.472 13.242 6.601 1.00 0.00 H new ATOM 648 N GLU A 40 1.206 10.667 5.431 1.00 0.00 N ATOM 649 CA GLU A 40 -0.044 9.924 5.317 1.00 0.00 C ATOM 650 C GLU A 40 -1.179 10.826 4.841 1.00 0.00 C ATOM 651 O GLU A 40 -1.243 11.997 5.203 1.00 0.00 O ATOM 652 CB GLU A 40 -0.408 9.296 6.663 1.00 0.00 C ATOM 653 CG GLU A 40 -1.703 8.498 6.632 1.00 0.00 C ATOM 654 CD GLU A 40 -2.745 9.037 7.593 1.00 0.00 C ATOM 655 OE1 GLU A 40 -2.833 10.272 7.733 1.00 0.00 O ATOM 656 OE2 GLU A 40 -3.468 8.224 8.203 1.00 0.00 O ATOM 0 H GLU A 40 1.315 11.179 6.306 1.00 0.00 H new ATOM 0 HA GLU A 40 0.099 9.135 4.578 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.404 8.642 6.981 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.494 10.084 7.411 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.108 8.509 5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.490 7.458 6.879 1.00 0.00 H new ATOM 663 N GLY A 41 -2.068 10.263 4.031 1.00 0.00 N ATOM 664 CA GLY A 41 -3.192 11.007 3.512 1.00 0.00 C ATOM 665 C GLY A 41 -4.247 10.102 2.912 1.00 0.00 C ATOM 666 O GLY A 41 -4.659 9.127 3.539 1.00 0.00 O ATOM 0 H GLY A 41 -2.025 9.291 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.636 11.598 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.843 11.708 2.754 1.00 0.00 H new ATOM 670 N VAL A 42 -4.676 10.405 1.691 1.00 0.00 N ATOM 671 CA VAL A 42 -5.673 9.585 1.017 1.00 0.00 C ATOM 672 C VAL A 42 -5.138 8.179 0.825 1.00 0.00 C ATOM 673 O VAL A 42 -3.952 7.991 0.576 1.00 0.00 O ATOM 674 CB VAL A 42 -6.066 10.170 -0.351 1.00 0.00 C ATOM 675 CG1 VAL A 42 -7.231 9.400 -0.951 1.00 0.00 C ATOM 676 CG2 VAL A 42 -6.409 11.649 -0.217 1.00 0.00 C ATOM 0 H VAL A 42 -4.351 11.207 1.152 1.00 0.00 H new ATOM 0 HA VAL A 42 -6.563 9.567 1.646 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.214 10.073 -1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.492 9.830 -1.918 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -6.947 8.356 -1.083 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -8.090 9.461 -0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -6.685 12.048 -1.193 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -7.244 11.768 0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.543 12.190 0.165 1.00 0.00 H new ATOM 686 N TRP A 43 -6.006 7.192 0.972 1.00 0.00 N ATOM 687 CA TRP A 43 -5.603 5.801 0.847 1.00 0.00 C ATOM 688 C TRP A 43 -6.473 5.045 -0.152 1.00 0.00 C ATOM 689 O TRP A 43 -7.674 5.290 -0.265 1.00 0.00 O ATOM 690 CB TRP A 43 -5.681 5.131 2.215 1.00 0.00 C ATOM 691 CG TRP A 43 -4.438 5.291 3.033 1.00 0.00 C ATOM 692 CD1 TRP A 43 -4.189 6.249 3.973 1.00 0.00 C ATOM 693 CD2 TRP A 43 -3.273 4.470 2.977 1.00 0.00 C ATOM 694 NE1 TRP A 43 -2.937 6.068 4.507 1.00 0.00 N ATOM 695 CE2 TRP A 43 -2.354 4.981 3.910 1.00 0.00 C ATOM 696 CE3 TRP A 43 -2.923 3.348 2.229 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -1.102 4.406 4.113 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -1.679 2.777 2.427 1.00 0.00 C ATOM 699 CH2 TRP A 43 -0.783 3.306 3.364 1.00 0.00 C ATOM 0 H TRP A 43 -6.996 7.328 1.178 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.579 5.776 0.473 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -6.524 5.547 2.766 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.882 4.068 2.079 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.875 7.034 4.255 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.511 6.648 5.230 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.611 2.932 1.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.409 4.813 4.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.394 1.910 1.850 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.180 2.836 3.498 1.00 0.00 H new ATOM 710 N THR A 44 -5.850 4.114 -0.867 1.00 0.00 N ATOM 711 CA THR A 44 -6.545 3.295 -1.851 1.00 0.00 C ATOM 712 C THR A 44 -5.786 1.990 -2.075 1.00 0.00 C ATOM 713 O THR A 44 -4.566 1.996 -2.245 1.00 0.00 O ATOM 714 CB THR A 44 -6.702 4.054 -3.176 1.00 0.00 C ATOM 715 OG1 THR A 44 -6.135 5.349 -3.084 1.00 0.00 O ATOM 716 CG2 THR A 44 -8.145 4.216 -3.599 1.00 0.00 C ATOM 0 H THR A 44 -4.855 3.907 -0.781 1.00 0.00 H new ATOM 0 HA THR A 44 -7.540 3.065 -1.470 1.00 0.00 H new ATOM 0 HB THR A 44 -6.184 3.449 -3.920 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.244 5.815 -3.939 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.189 4.760 -4.542 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.600 3.233 -3.726 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.688 4.771 -2.834 1.00 0.00 H new ATOM 724 N TYR A 45 -6.505 0.874 -2.057 1.00 0.00 N ATOM 725 CA TYR A 45 -5.881 -0.430 -2.241 1.00 0.00 C ATOM 726 C TYR A 45 -6.278 -1.057 -3.574 1.00 0.00 C ATOM 727 O TYR A 45 -7.390 -0.860 -4.062 1.00 0.00 O ATOM 728 CB TYR A 45 -6.265 -1.363 -1.092 1.00 0.00 C ATOM 729 CG TYR A 45 -5.634 -2.732 -1.181 1.00 0.00 C ATOM 730 CD1 TYR A 45 -4.276 -2.910 -0.947 1.00 0.00 C ATOM 731 CD2 TYR A 45 -6.398 -3.850 -1.496 1.00 0.00 C ATOM 732 CE1 TYR A 45 -3.696 -4.161 -1.027 1.00 0.00 C ATOM 733 CE2 TYR A 45 -5.823 -5.108 -1.575 1.00 0.00 C ATOM 734 CZ TYR A 45 -4.474 -5.256 -1.340 1.00 0.00 C ATOM 735 OH TYR A 45 -3.899 -6.503 -1.419 1.00 0.00 O ATOM 0 H TYR A 45 -7.515 0.846 -1.918 1.00 0.00 H new ATOM 0 HA TYR A 45 -4.801 -0.285 -2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.975 -0.900 -0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.349 -1.474 -1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.664 -2.056 -0.698 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.456 -3.736 -1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.638 -4.281 -0.845 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.429 -5.968 -1.819 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.584 -7.165 -1.648 1.00 0.00 H new ATOM 745 N LYS A 46 -5.354 -1.821 -4.151 1.00 0.00 N ATOM 746 CA LYS A 46 -5.595 -2.489 -5.424 1.00 0.00 C ATOM 747 C LYS A 46 -5.558 -4.003 -5.247 1.00 0.00 C ATOM 748 O LYS A 46 -4.577 -4.554 -4.742 1.00 0.00 O ATOM 749 CB LYS A 46 -4.553 -2.058 -6.457 1.00 0.00 C ATOM 750 CG LYS A 46 -4.324 -0.555 -6.499 1.00 0.00 C ATOM 751 CD LYS A 46 -4.779 0.044 -7.821 1.00 0.00 C ATOM 752 CE LYS A 46 -4.983 1.548 -7.710 1.00 0.00 C ATOM 753 NZ LYS A 46 -5.109 2.189 -9.045 1.00 0.00 N ATOM 0 H LYS A 46 -4.430 -1.992 -3.755 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.584 -2.202 -5.781 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.608 -2.555 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.870 -2.397 -7.443 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.864 -0.081 -5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.265 -0.343 -6.348 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.038 -0.168 -8.592 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.710 -0.428 -8.135 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.879 1.751 -7.124 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.144 1.990 -7.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.247 3.213 -8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.244 2.017 -9.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.925 1.786 -9.548 1.00 0.00 H new ATOM 767 N ASP A 47 -6.630 -4.670 -5.662 1.00 0.00 N ATOM 768 CA ASP A 47 -6.723 -6.121 -5.546 1.00 0.00 C ATOM 769 C ASP A 47 -6.262 -6.812 -6.827 1.00 0.00 C ATOM 770 O ASP A 47 -6.649 -7.949 -7.101 1.00 0.00 O ATOM 771 CB ASP A 47 -8.160 -6.533 -5.217 1.00 0.00 C ATOM 772 CG ASP A 47 -8.331 -6.916 -3.760 1.00 0.00 C ATOM 773 OD1 ASP A 47 -8.396 -6.003 -2.910 1.00 0.00 O ATOM 774 OD2 ASP A 47 -8.397 -8.130 -3.467 1.00 0.00 O ATOM 0 H ASP A 47 -7.448 -4.228 -6.082 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.064 -6.435 -4.737 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.835 -5.711 -5.456 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.447 -7.374 -5.847 1.00 0.00 H new ATOM 779 N GLU A 48 -5.433 -6.124 -7.604 1.00 0.00 N ATOM 780 CA GLU A 48 -4.924 -6.682 -8.853 1.00 0.00 C ATOM 781 C GLU A 48 -3.679 -7.528 -8.595 1.00 0.00 C ATOM 782 O GLU A 48 -3.460 -8.546 -9.251 1.00 0.00 O ATOM 783 CB GLU A 48 -4.600 -5.563 -9.847 1.00 0.00 C ATOM 784 CG GLU A 48 -5.679 -5.346 -10.895 1.00 0.00 C ATOM 785 CD GLU A 48 -5.659 -3.944 -11.465 1.00 0.00 C ATOM 786 OE1 GLU A 48 -4.942 -3.720 -12.466 1.00 0.00 O ATOM 787 OE2 GLU A 48 -6.365 -3.069 -10.924 1.00 0.00 O ATOM 0 H GLU A 48 -5.100 -5.183 -7.393 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.697 -7.320 -9.281 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.447 -4.634 -9.298 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.660 -5.795 -10.348 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.546 -6.065 -11.703 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.656 -5.541 -10.452 1.00 0.00 H new ATOM 794 N THR A 49 -2.871 -7.092 -7.636 1.00 0.00 N ATOM 795 CA THR A 49 -1.648 -7.802 -7.283 1.00 0.00 C ATOM 796 C THR A 49 -1.117 -7.320 -5.936 1.00 0.00 C ATOM 797 O THR A 49 0.092 -7.287 -5.712 1.00 0.00 O ATOM 798 CB THR A 49 -0.584 -7.605 -8.362 1.00 0.00 C ATOM 799 OG1 THR A 49 -1.161 -7.666 -9.647 1.00 0.00 O ATOM 800 CG2 THR A 49 0.526 -8.631 -8.300 1.00 0.00 C ATOM 0 H THR A 49 -3.041 -6.249 -7.088 1.00 0.00 H new ATOM 0 HA THR A 49 -1.882 -8.864 -7.208 1.00 0.00 H new ATOM 0 HB THR A 49 -0.154 -6.622 -8.172 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.815 -8.395 -9.678 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.248 -8.434 -9.093 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.024 -8.570 -7.332 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.107 -9.629 -8.430 1.00 0.00 H new ATOM 808 N LYS A 50 -2.031 -6.944 -5.046 1.00 0.00 N ATOM 809 CA LYS A 50 -1.656 -6.461 -3.723 1.00 0.00 C ATOM 810 C LYS A 50 -0.800 -5.200 -3.828 1.00 0.00 C ATOM 811 O LYS A 50 0.431 -5.265 -3.767 1.00 0.00 O ATOM 812 CB LYS A 50 -0.895 -7.543 -2.954 1.00 0.00 C ATOM 813 CG LYS A 50 -1.804 -8.555 -2.273 1.00 0.00 C ATOM 814 CD LYS A 50 -1.405 -9.982 -2.608 1.00 0.00 C ATOM 815 CE LYS A 50 -1.808 -10.354 -4.026 1.00 0.00 C ATOM 816 NZ LYS A 50 -3.170 -10.957 -4.076 1.00 0.00 N ATOM 0 H LYS A 50 -3.036 -6.965 -5.218 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.570 -6.218 -3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.231 -8.067 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.265 -7.068 -2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.766 -8.410 -1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.835 -8.383 -2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.327 -10.096 -2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.875 -10.668 -1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.781 -9.465 -4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.084 -11.058 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.408 -11.197 -5.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.189 -11.819 -3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.865 -10.276 -3.708 1.00 0.00 H new ATOM 830 N THR A 51 -1.455 -4.057 -3.995 1.00 0.00 N ATOM 831 CA THR A 51 -0.744 -2.789 -4.114 1.00 0.00 C ATOM 832 C THR A 51 -1.503 -1.656 -3.428 1.00 0.00 C ATOM 833 O THR A 51 -2.695 -1.458 -3.662 1.00 0.00 O ATOM 834 CB THR A 51 -0.521 -2.447 -5.588 1.00 0.00 C ATOM 835 OG1 THR A 51 0.202 -3.477 -6.238 1.00 0.00 O ATOM 836 CG2 THR A 51 0.235 -1.152 -5.799 1.00 0.00 C ATOM 0 H THR A 51 -2.471 -3.982 -4.051 1.00 0.00 H new ATOM 0 HA THR A 51 0.220 -2.900 -3.617 1.00 0.00 H new ATOM 0 HB THR A 51 -1.520 -2.336 -6.010 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.064 -3.413 -7.206 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.357 -0.972 -6.867 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.323 -0.328 -5.354 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.216 -1.222 -5.328 1.00 0.00 H new ATOM 844 N PHE A 52 -0.791 -0.906 -2.590 1.00 0.00 N ATOM 845 CA PHE A 52 -1.383 0.220 -1.873 1.00 0.00 C ATOM 846 C PHE A 52 -1.030 1.537 -2.563 1.00 0.00 C ATOM 847 O PHE A 52 0.022 1.655 -3.189 1.00 0.00 O ATOM 848 CB PHE A 52 -0.888 0.251 -0.425 1.00 0.00 C ATOM 849 CG PHE A 52 -1.482 -0.818 0.445 1.00 0.00 C ATOM 850 CD1 PHE A 52 -1.077 -2.137 0.319 1.00 0.00 C ATOM 851 CD2 PHE A 52 -2.441 -0.504 1.395 1.00 0.00 C ATOM 852 CE1 PHE A 52 -1.616 -3.123 1.124 1.00 0.00 C ATOM 853 CE2 PHE A 52 -2.983 -1.486 2.205 1.00 0.00 C ATOM 854 CZ PHE A 52 -2.570 -2.796 2.067 1.00 0.00 C ATOM 0 H PHE A 52 0.198 -1.058 -2.391 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.466 0.095 -1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.197 0.148 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.118 1.225 0.006 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.331 -2.398 -0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.769 0.519 1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.291 -4.147 1.016 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.728 -1.228 2.944 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.993 -3.565 2.697 1.00 0.00 H new ATOM 864 N THR A 53 -1.910 2.527 -2.439 1.00 0.00 N ATOM 865 CA THR A 53 -1.675 3.831 -3.048 1.00 0.00 C ATOM 866 C THR A 53 -2.206 4.952 -2.158 1.00 0.00 C ATOM 867 O THR A 53 -3.417 5.155 -2.058 1.00 0.00 O ATOM 868 CB THR A 53 -2.327 3.902 -4.432 1.00 0.00 C ATOM 869 OG1 THR A 53 -2.341 5.236 -4.910 1.00 0.00 O ATOM 870 CG2 THR A 53 -3.752 3.395 -4.449 1.00 0.00 C ATOM 0 H THR A 53 -2.788 2.451 -1.925 1.00 0.00 H new ATOM 0 HA THR A 53 -0.599 3.962 -3.160 1.00 0.00 H new ATOM 0 HB THR A 53 -1.722 3.258 -5.070 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.760 5.262 -5.796 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.154 3.473 -5.459 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.771 2.353 -4.131 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.359 3.993 -3.770 1.00 0.00 H new ATOM 878 N VAL A 54 -1.295 5.671 -1.512 1.00 0.00 N ATOM 879 CA VAL A 54 -1.669 6.771 -0.628 1.00 0.00 C ATOM 880 C VAL A 54 -1.092 8.092 -1.128 1.00 0.00 C ATOM 881 O VAL A 54 0.098 8.190 -1.414 1.00 0.00 O ATOM 882 CB VAL A 54 -1.182 6.515 0.815 1.00 0.00 C ATOM 883 CG1 VAL A 54 0.320 6.287 0.836 1.00 0.00 C ATOM 884 CG2 VAL A 54 -1.568 7.667 1.739 1.00 0.00 C ATOM 0 H VAL A 54 -0.290 5.512 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.757 6.832 -0.629 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.673 5.614 1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.647 6.108 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.565 5.421 0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.827 7.168 0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.212 7.459 2.748 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.115 8.590 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.653 7.775 1.752 1.00 0.00 H new ATOM 894 N THR A 55 -1.942 9.107 -1.230 1.00 0.00 N ATOM 895 CA THR A 55 -1.501 10.418 -1.697 1.00 0.00 C ATOM 896 C THR A 55 -2.036 11.528 -0.798 1.00 0.00 C ATOM 897 O THR A 55 -2.928 11.299 0.016 1.00 0.00 O ATOM 898 CB THR A 55 -1.954 10.648 -3.140 1.00 0.00 C ATOM 899 OG1 THR A 55 -1.883 12.023 -3.479 1.00 0.00 O ATOM 900 CG2 THR A 55 -3.367 10.185 -3.397 1.00 0.00 C ATOM 0 H THR A 55 -2.934 9.050 -0.998 1.00 0.00 H new ATOM 0 HA THR A 55 -0.412 10.441 -1.658 1.00 0.00 H new ATOM 0 HB THR A 55 -1.274 10.058 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.950 12.320 -3.447 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.629 10.376 -4.438 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.443 9.117 -3.194 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.052 10.728 -2.746 1.00 0.00 H new ATOM 908 N GLU A 56 -1.483 12.722 -0.956 1.00 0.00 N ATOM 909 CA GLU A 56 -1.912 13.872 -0.160 1.00 0.00 C ATOM 910 C GLU A 56 -2.663 14.882 -1.019 1.00 0.00 C ATOM 911 O GLU A 56 -1.996 15.731 -1.648 1.00 0.00 O ATOM 912 CB GLU A 56 -0.701 14.540 0.494 1.00 0.00 C ATOM 913 CG GLU A 56 -0.983 15.083 1.885 1.00 0.00 C ATOM 914 CD GLU A 56 -0.524 16.518 2.057 1.00 0.00 C ATOM 915 OE1 GLU A 56 -0.819 17.349 1.169 1.00 0.00 O ATOM 916 OE2 GLU A 56 0.128 16.813 3.081 1.00 0.00 O ATOM 917 OXT GLU A 56 -3.911 14.814 -1.057 1.00 0.00 O ATOM 0 H GLU A 56 -0.739 12.923 -1.624 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.588 13.514 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.114 13.818 0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.359 15.356 -0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.053 15.022 2.085 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.484 14.455 2.624 1.00 0.00 H new